Structure of PDB 4kmz Chain A Binding Site BS01

Receptor Information

>4kmz Chain A (length=203) Species: 9606 (Homo sapiens)

TDLLNVCMDAKHHKTKPGPEDKLHDQCSPWKKNACCTASTSQELHKDTSR
LYNFNWDHCGKMEPACKRHFIQDTCLYECSPNLGPWIQQVNQSWRKERFL
DVPLCKEDCQRWWEDCHTSHTCKSNWHRGWDWTSGVNKCPAGALCRTFES
YFPTPAALCEGLWSHSYKVSNYSRGSGRCIQMWFDSAQGNPNEEVARFYA
AAM

Ligand information

• Ligand ID: FOL
• InChI: InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
• InChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N
  OpenEye OEToolkits 1.5.0: c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N
  CACTVS 3.341: NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cnc2N1
  CACTVS 3.341: NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2N1
  ACDLabs 10.04: O=C(O)C(NC(=O)c1ccc(cc1)NCc2nc3c(nc2)NC(=NC3=O)N)CCC(=O)O
• Formula: C19 H19 N7 O6
• Name: FOLIC ACID
• ChEMBL: CHEMBL1622
• DrugBank: DB00158
• ZINC: ZINC000008577218
• PDB chain: 4kmz Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4kmz Structures of human folate receptors reveal biological trafficking states and diversity in folate and antifolate recognition.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): D97 Y101 W118 R119 W150 H151 R152 G153 W154 W156 W187 S190 Y191
• Binding residue (residue number reindexed from 1): D73 Y77 W94 R95 W126 H127 R128 G129 W130 W132 W163 S166 Y167
• Annotation score: 4
• Binding affinity: MOAD: Kd=2.7nM
  PDBbind-CN: -logKd/Ki=8.57,Kd=2.7nM

External links

• PDB: RCSB:4kmz, PDBe:4kmz, PDBj:4kmz
• PDBsum: 4kmz
• PubMed: 23934049
• UniProt: P14207|FOLR2_HUMAN Folate receptor beta (Gene Name=FOLR2)